The Benzeneethanamine,3-nitro-, with the CAS registry number 83304-13-6, has the systematic name of 2-(3-nitrophenyl)ethanamine. It belongs to the product category of Miscellaneous. And the molecular formula of the chemical is C8H10N2O2. What's more, it is harmful if swallowed.
The characteristics of Benzeneethanamine,3-nitro- are as followings: (1)ACD/LogP: 1.09; (2)# of Rule of 5 Violations: 0 ; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 71.84 Å2; (11)Index of Refraction: 1.581; (12)Molar Refractivity: 45.883 cm3; (13)Molar Volume: 137.77 cm3; (14)Polarizability: 18.189×10-24cm3; (15)Surface Tension: 51.122 dyne/cm; (16)Density: 1.206 g/cm3; (17)Flash Point: 137.669 °C; (18)Enthalpy of Vaporization: 54.436 kJ/mol; (19)Boiling Point: 304.024 °C at 760 mmHg; (20)Vapour Pressure: 0.001 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: NCCc1cccc(c1)N(=O)=O
(2)InChI: InChI=1/C8H10N2O2/c9-5-4-7-2-1-3-8(6-7)10(11)12/h1-3,6H,4-5,9H2
(3)InChIKey: WEPKDBHGQDETGY-UHFFFAOYAV
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